Adding Explicit Solvent Molecules to Continuum Solvent Calculations for the Calculation of Aqueous Acid Dissociation Constants
Author:
Affiliation:
1. Department of Chemistry and Supercomputing Institute, 207 Pleasant Street SE, University of Minnesota, Minneapolis, Minnesota 55455-0431
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp055336f
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1. The Effect of Structure upon the Reactions of Organic Compounds. Benzene Derivatives
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4. Theoretical pK a calculations of proteins; the tyrosine and lysine residues of b-elicitin
5. Computation of the influence of chemical substitution on the p K a of pyridine using semiempirical and ab initio methods
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